BioLiP

PDB

BioLiP

PDB CCD ID:

FVR

Number of entries in BioLiP:

Chemical formula:

C26 H29 N5 O2

InChI:

InChI=1S/C26H29N5O2/c1-30-15-20(19-8-10-22(11-9-19)33-17-18-6-4-3-5-7-18)14-21(16-30)28-26-29-23-12-13-27-24(23)25(32)31(26)2/h3-13,20-21,27H,14-17H2,1-2H3,(H,28,29)/t20-,21+/m0/s1

InChIKey:

GUFVCUSKHSXTFY-LEWJYISDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C[C@@H](C[C@@H](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4C
CACTVS 3.385	CN1C[CH](C[CH](C1)c2ccc(OCc3ccccc3)cc2)NC4=Nc5cc[nH]c5C(=O)N4C
OpenEye OEToolkits 2.0.7	CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc(cc4)OCc5ccccc5
OpenEye OEToolkits 2.0.7	CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccc(cc4)OCc5ccccc5

Name:

3-methyl-2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

ChEMBL:

CHEMBL4449143

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).